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Abstract Hydrogen lines from forming planets are crucial for understanding planet formation. However, the number of planetary hydrogen line detections is still limited. Recent JWST/NIRSpec observations have detected Paschen and Brackett hydrogen lines at TWA 27 B (2M1207b). Although classified as a planetary- mass companison (PMC) rather than a planet due to its large mass ratio to the central star, TWA 27 B’s hydrogen line emissions are expected to be same as the planetary one, given its small mass (≈5M J). We aim to constrain the accretion properties and accretion geometry of TWA 27 B, contributing to our understanding of hydrogen-line emission mechanisms common to both PMCs and planets. We conduct spectral fitting of four bright hydrogen lines (Pa-α, Pa-β, Pa-γ, Pa-δ) with an accretion-shock emission model tailored for forming planets. We estimate the mass accretion rate at M ̇ ≈ 3 × 10 − 9 M J yr − 1 with our fiducial parameters, though this is subject to an uncertainty of up to factor of ten. Our analysis also indicates a dense accretion flow, n ≳ 1013 cm−3 just before the shock, implying a small accretion-shock filling factor f f on the planetary surface (f f ≲ 5 × 10−4). This finding suggests that magnetospheric accretion is occurring at TWA 27 B. Additionally, we carry out a comparative analysis of hydrogen-line emission color to identify the emission mechanism, but the associated uncertainties proved too large for definitive conclusions. This underscores the need for further high-precision observational studies to elucidate these emission mechanisms fully.

Abstract Hydrogen lines from forming planets are crucial for understanding planet formation. However, the number of planetary hydrogen line detections is still limited. Recent JWST/NIRSpec observations have detected Paschen and Brackett hydrogen lines at TWA 27 B (2M1207b). Although classified as a planetary- mass companison (PMC) rather than a planet due to its large mass ratio to the central star, TWA 27 B’s hydrogen line emissions are expected to be same as the planetary one, given its small mass (≈5M J). We aim to constrain the accretion properties and accretion geometry of TWA 27 B, contributing to our understanding of hydrogen-line emission mechanisms common to both PMCs and planets. We conduct spectral fitting of four bright hydrogen lines (Pa-α, Pa-β, Pa-γ, Pa-δ) with an accretion-shock emission model tailored for forming planets. We estimate the mass accretion rate at M ̇ ≈ 3 × 10 − 9 M J yr − 1 with our fiducial parameters, though this is subject to an uncertainty of up to factor of ten. Our analysis also indicates a dense accretion flow, n ≳ 1013 cm−3 just before the shock, implying a small accretion-shock filling factor f f on the planetary surface (f f ≲ 5 × 10−4). This finding suggests that magnetospheric accretion is occurring at TWA 27 B. Additionally, we carry out a comparative analysis of hydrogen-line emission color to identify the emission mechanism, but the associated uncertainties proved too large for definitive conclusions. This underscores the need for further high-precision observational studies to elucidate these emission mechanisms fully.

To overcome the problem of insufficient conformational sampling within biomolecular simulations, we have developed a novel Hamiltonian replica exchange molecular dynamics (H-REMD) scheme that uses soft-core interactions between those parts of the system that contribute most to high energy barriers. The advantage of this approach over other H-REMD schemes is the possibility to use a relatively small number of replicas with locally larger differences between the individual Hamiltonians. Because soft-core potentials are almost the same as regular ones at longer distances, most of the interactions between atoms of perturbed parts will only be slightly changed. Rather, the strong repulsion between atoms that are close in space, which in many cases results in high energy barriers, is weakened within higher replicas of our proposed scheme. In addition to the soft-core interactions, we proposed to include multiple replicas using the same Hamiltonian/level of softness. We have tested the new protocol on the GTP and 8-Br-GTP molecules, which are known to have high energy barriers between the anti and syn conformation of the base with respect to the sugar moiety. During two 25ns MD simulations of both systems the transition from the more stable to the less stable (but still experimentally observed) conformation is not seen at all. Also temperature REMD over 50 replicas for 1ns did not show any transition at room temperature. On the other hand, more than 20 of such transitions are observed in H-REMD using six replicas (at three different Hamiltonians) during 6.8ns per replica for GTP and 12 replicas (at six different Hamiltonians) during 8.7ns per replica for 8-Br-GTP. The large increase in sampling efficiency was obtained from an optimized H-REMD scheme involving soft-core potentials, with multiple simulations using the same level of softness. The optimization of the scheme was performed by fast mimicking [J. Hritz and C. Oostenbrink, J. Chem. Phys. 127, 204104 (2007)].

To overcome the problem of insufficient conformational sampling within biomolecular simulations, we have developed a novel Hamiltonian replica exchange molecular dynamics (H-REMD) scheme that uses soft-core interactions between those parts of the system that contribute most to high energy barriers. The advantage of this approach over other H-REMD schemes is the possibility to use a relatively small number of replicas with locally larger differences between the individual Hamiltonians. Because soft-core potentials are almost the same as regular ones at longer distances, most of the interactions between atoms of perturbed parts will only be slightly changed. Rather, the strong repulsion between atoms that are close in space, which in many cases results in high energy barriers, is weakened within higher replicas of our proposed scheme. In addition to the soft-core interactions, we proposed to include multiple replicas using the same Hamiltonian/level of softness. We have tested the new protocol on the GTP and 8-Br-GTP molecules, which are known to have high energy barriers between the anti and syn conformation of the base with respect to the sugar moiety. During two 25ns MD simulations of both systems the transition from the more stable to the less stable (but still experimentally observed) conformation is not seen at all. Also temperature REMD over 50 replicas for 1ns did not show any transition at room temperature. On the other hand, more than 20 of such transitions are observed in H-REMD using six replicas (at three different Hamiltonians) during 6.8ns per replica for GTP and 12 replicas (at six different Hamiltonians) during 8.7ns per replica for 8-Br-GTP. The large increase in sampling efficiency was obtained from an optimized H-REMD scheme involving soft-core potentials, with multiple simulations using the same level of softness. The optimization of the scheme was performed by fast mimicking [J. Hritz and C. Oostenbrink, J. Chem. Phys. 127, 204104 (2007)].

Climate change affects the phenology of many species. As temperature and precipitation are thought to control autumn color change in temperate deciduous trees, it is possible that climate change might also affect the phenology of autumn colors. Using long-term data for eight tree species in a New England hardwood forest, we show that the timing and cumulative amount of autumn color are correlated with variation in temperature and precipitation at specific times of the year. A phenological model driven by accumulated cold degree-days and photoperiod reproduces most of the interspecific and interannual variability in the timing of autumn colors. We use this process-oriented model to predict changes in the phenology of autumn colors to 2099, showing that, while responses vary among species, climate change under standard IPCC projections will lead to an overall increase in the amount of autumn colors for most species.

Climate change affects the phenology of many species. As temperature and precipitation are thought to control autumn color change in temperate deciduous trees, it is possible that climate change might also affect the phenology of autumn colors. Using long-term data for eight tree species in a New England hardwood forest, we show that the timing and cumulative amount of autumn color are correlated with variation in temperature and precipitation at specific times of the year. A phenological model driven by accumulated cold degree-days and photoperiod reproduces most of the interspecific and interannual variability in the timing of autumn colors. We use this process-oriented model to predict changes in the phenology of autumn colors to 2099, showing that, while responses vary among species, climate change under standard IPCC projections will lead to an overall increase in the amount of autumn colors for most species.